MMsINC Database Search


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MMsINC code: MMs02135035

Type: Neutral
Formula: C₂₂H₁₄O₄

SMILES:

OC(=O)c1ccc2c(cccc2)c1-c1c2c(ccc1C(O)=O)cccc2

InChI:

InChI=1/C22H14O4/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.328 kcal/mol

Physical Properties
Molecular Weight: 342.35 g/mol	logS: -7.50582	SlogP: 5.0564	Reactive groups: 0

Topological Properties
Globularity: 0.438437	Sterimol/B1: 2.17301	Sterimol/B2: 3.46813	Sterimol/B3: 5.91988
Sterimol/B4: 7.01579	Sterimol/L: 12.8784

Surface and Volume Properties
Accessible surface: 536.964	Positive charged surface: 289.146	Negative charged surface: 240.606	Volume: 315
Hydrophobic surface: 395.403	Hydrophilic surface: 141.561

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02135036
MAYBRIDGE-ZINC00119674